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N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide

E3L031656
Internal ID: BDB031656
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB031656/BDB031656.sdf
Basic Properties
Compound ID
E3L031656
Internal ID
BDB031656
Molecular formula
C12H10N4O2S
Molecular weight
274.305000
Exact mass
274.052447
XLogP
1.7587
TPSA
87.7400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XQHLMHOPJPQNRW-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1ncnc2[nH]ccc12)c1ccccc1
Aliases
BDBM633532 (preferred) N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide (source_name) BDBM633532 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q66K64 DCAF15;C19orf72
DDB1- and CUL4-associated factor 15		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM633532 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM633532 Open - 10.7270/Q2MW2N8C
PubChem CID139366371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1ncnc2[nH]ccc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031656/BDB031656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031656/BDB031656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031656/BDB031656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031656/BDB031656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031656/BDB031656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM633532 EC50 >10000 nM Low DOI: 10.7270/Q2MW2N8C 1